21,21,24,24-tetramethyl-3-phenanthren-3-yl-28-phenyl-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20(25),26-undecaene

C50H40N2 — CID 177086876

IUPAC21,21,24,24-tetramethyl-3-phenanthren-3-yl-28-phenyl-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20(25),26-undecaene
SMILESCC1(C)CCC(C)(C)c2cc3c(cc21)c1c2ccccc2c2c4ccccc4n(-c4ccc5ccc6ccccc6c5c4)c2c1n3-c1ccccc1
InChIInChI=1S/C50H40N2/c1-49(2)26-27-50(3,4)42-30-44-40(29-41(42)49)46-37-19-11-10-18-36(37)45-38-20-12-13-21-43(38)52(47(45)48(46)51(44)33-15-6-5-7-16-33)34-25-24-32-23-22-31-14-8-9-17-35(31)39(32)28-34/h5-25,28-30H,26-27H2,1-4H3
InChIKeyDUDZEQLOVYOYAF-UHFFFAOYSA-N
MW668.88 g/mol
LogP13.69
Rot. Bonds2

About 21,21,24,24-tetramethyl-3-phenanthren-3-yl-28-phenyl-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20(25),26-undecaene

21,21,24,24-tetramethyl-3-phenanthren-3-yl-28-phenyl-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20(25),26-undecaene (PubChem CID 177086876) has the molecular formula C50H40N2 and a molecular weight of 668.88 g/mol. Its IUPAC name is 21,21,24,24-tetramethyl-3-phenanthren-3-yl-28-phenyl-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20(25),26-undecaene.

Molecular Properties

Compound Name21,21,24,24-tetramethyl-3-phenanthren-3-yl-28-phenyl-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20(25),26-undecaene
PubChem CID177086876
Molecular FormulaC50H40N2
Molecular Weight668.88 g/mol
Exact Mass668.32
IUPAC Name21,21,24,24-tetramethyl-3-phenanthren-3-yl-28-phenyl-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20(25),26-undecaene
SMILESCC1(C)CCC(C)(C)c2cc3c(cc21)c1c2ccccc2c2c4ccccc4n(-c4ccc5ccc6ccccc6c5c4)c2c1n3-c1ccccc1
InChIInChI=1S/C50H40N2/c1-49(2)26-27-50(3,4)42-30-44-40(29-41(42)49)46-37-19-11-10-18-36(37)45-38-20-12-13-21-43(38)52(47(45)48(46)51(44)33-15-6-5-7-16-33)34-25-24-32-23-22-31-14-8-9-17-35(31)39(32)28-34/h5-25,28-30H,26-27H2,1-4H3
InChIKeyDUDZEQLOVYOYAF-UHFFFAOYSA-N
XLogP13.69
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.88
LogP ≤ 513.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 21,21,24,24-tetramethyl-3-phenanthren-3-yl-28-phenyl-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20(25),26-undecaene with MolForge

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Related Compounds

21,21,24,24-tetramethyl-3-naphthalen-2-yl-28-phenyl-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20(25),26-undecaene
CID 177087063
21,21,24,24-tetramethyl-28-phenyl-3-(6-phenylnaphthalen-2-yl)-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20(25),26-undecaene
CID 177086883
22,22,25,25-tetramethyl-13-phenanthren-3-yl-18-phenyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21(26),27-undecaene
CID 177086995
21,21,24,24-tetramethyl-14-phenyl-28-(9-phenylcarbazol-3-yl)-14,28-diazaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18,20(25),26-undecaene
CID 177086735
22,22,25,25-tetramethyl-14-phenyl-18-(9-phenylcarbazol-3-yl)-14,18-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,19,21(26),27-undecaene
CID 177086872
21,21,24,24-tetramethyl-3-phenyl-28-[3-(2-phenylphenyl)phenyl]-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20(25),26-undecaene
CID 177087233
22,22,25,25-tetramethyl-14-phenyl-18-(9-phenylcarbazol-2-yl)-14,18-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,19,21(26),27-undecaene
CID 177086589
22,22,25,25-tetramethyl-18-phenyl-13-triphenylen-2-yl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21(26),27-undecaene
CID 177086547
28-(4-dibenzothiophen-3-ylphenyl)-21,21,24,24-tetramethyl-3-phenyl-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20(25),26-undecaene
CID 177086594
3-(4-dibenzofuran-2-ylphenyl)-21,21,24,24-tetramethyl-28-phenyl-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20(25),26-undecaene
CID 177086713
3-(4-carbazol-9-ylphenyl)-18,18,21,21-tetramethyl-14-phenyl-3,14-diazahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,15,17(22),23-nonaene
CID 177087240
28-(9,9-dimethylfluoren-1-yl)-21,21,24,24-tetramethyl-3-phenyl-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20(25),26-undecaene
CID 177086834

Frequently Asked Questions

What is the IUPAC name of 21,21,24,24-tetramethyl-3-phenanthren-3-yl-28-phenyl-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20(25),26-undecaene?
The IUPAC name of 21,21,24,24-tetramethyl-3-phenanthren-3-yl-28-phenyl-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20(25),26-undecaene (CID 177086876) is 21,21,24,24-tetramethyl-3-phenanthren-3-yl-28-phenyl-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20(25),26-undecaene.
What is the SMILES notation for 21,21,24,24-tetramethyl-3-phenanthren-3-yl-28-phenyl-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20(25),26-undecaene?
The canonical SMILES for 21,21,24,24-tetramethyl-3-phenanthren-3-yl-28-phenyl-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20(25),26-undecaene is CC1(C)CCC(C)(C)c2cc3c(cc21)c1c2ccccc2c2c4ccccc4n(-c4ccc5ccc6ccccc6c5c4)c2c1n3-c1ccccc1.
What is the InChIKey of 21,21,24,24-tetramethyl-3-phenanthren-3-yl-28-phenyl-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20(25),26-undecaene?
The InChIKey is DUDZEQLOVYOYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H40N2/c1-49(2)26-27-50(3,4)42-30-44-40(29-41(42)49)46-37-19-11-10-18-36(37)45-38-20-12-13-21-43(38)52(47(45)48(46)51(44)33-15-6-5-7-16-33)34-25-24-32-23-22-31-14-8-9-17-35(31)39(32)28-34/h5-25,28-30H,26-27H2,1-4H3.
What are the key properties of 21,21,24,24-tetramethyl-3-phenanthren-3-yl-28-phenyl-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20(25),26-undecaene?
21,21,24,24-tetramethyl-3-phenanthren-3-yl-28-phenyl-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20(25),26-undecaene has a molecular weight of 668.88 g/mol, XLogP of 13.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 21,21,24,24-tetramethyl-3-phenanthren-3-yl-28-phenyl-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20(25),26-undecaene is sourced from PubChem (CID 177086876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).